[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C21H26ClN3O4 — CID 8635091

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O4/c1-14(2)21(3,13-23)24-18(26)12-29-20(28)16-8-10-25(11-9-16)19(27)15-4-6-17(22)7-5-15/h4-7,14,16H,8-12H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeySMZKOHQFDINPJR-OAQYLSRUSA-N
MW419.91 g/mol
LogP2.79
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 8635091) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID8635091
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O4/c1-14(2)21(3,13-23)24-18(26)12-29-20(28)16-8-10-25(11-9-16)19(27)15-4-6-17(22)7-5-15/h4-7,14,16H,8-12H2,1-3H3,(H,24,26)/t21-/m1/s1
InChIKeySMZKOHQFDINPJR-OAQYLSRUSA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635164
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46607461
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3376009
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 9340167
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635167
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635099
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 46794784
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932277
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635181
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543833

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 8635091) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is SMZKOHQFDINPJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-14(2)21(3,13-23)24-18(26)12-29-20(28)16-8-10-25(11-9-16)19(27)15-4-6-17(22)7-5-15/h4-7,14,16H,8-12H2,1-3H3,(H,24,26)/t21-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8635091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).